Ligand |
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| Ligand Name: p-Nitrophenyl o-Hydroxy-alpha-methylcinnamate | ||
| Canonical SMILES: C\C(=C/c1ccccc1O)C(=O)Oc1ccc(cc1)[N+]([O-])=O | ||
| Standard InChI: InChI=1S/C16H13NO5/c1-11(10-12-4-2-3-5-15(12)18)16(19)22-14-8-6-13(7-9-14)17(20)21/h2-10,18H,1H3/b11-10+ | ||
| HET Code: OAC | PubChem: 67831993 | |
| DrugBank: - | ChEMBL: - | |
| Molecular Formula: C16H13NO5 | Mol. Weight: 299.07938 | logP: 3.3093 |
| HBD: 1 | HBA: 5 | |
| #Rotatable Bonds: 4 | TPSA: 89.67 | |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
| Nucleophilic Acyl Substitution | SER 195 | C | 13.98 | - | Ester |  |
Binding Affinity |
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